GENERAL INFO

Title: 000128293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.59812992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5764 -1.3513 0.6923 3.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1876 -140.4831 -139.4236 -2.7637 10.3138 2.1899

JOB |

Energies

Energy Value Units
SCF Done: -1005.59813118 Eh
Zero-point correction 0.473113 Eh
Thermal correction to Energy 0.501398 Eh
Thermal correction to Enthalpy 0.502342 Eh
Thermal correction to Gibbs Free Energy 0.411720 Eh
Sum of electronic and zero-point Energies -1005.125018 Eh
Sum of electronic and thermal Energies -1005.096734 Eh
Sum of electronic and thermal Enthalpies -1005.095789 Eh
Sum of electronic and thermal Free Energies -1005.186411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5376 1.5002 -0.5649 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2762 -141.3491 -139.2546 4.0357 -8.7648 2.0940

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